def test_check_datasets_raises_with_incorrect_components():
"""Passed datasets that have incorrect components entered vs. used should raise."""
with pytest.raises(DatasetError):
check_dataset(dataset_single_incorrect_components_overspecified)
with pytest.raises(DatasetError):
check_dataset(dataset_single_incorrect_components_underspecified)
with pytest.raises(DatasetError):
check_dataset(dataset_multi_incorrect_components_overspecified)
with pytest.raises(DatasetError):
check_dataset(dataset_multi_incorrect_components_underspecified)
def test_check_datasets_raises_with_malformed_zpf():
"""Passed datasets that have malformed ZPF values should raise."""
with pytest.raises(DatasetError):
check_dataset(dataset_multi_malformed_zpfs_components_not_list)
with pytest.raises(DatasetError):
check_dataset(dataset_multi_malformed_zpfs_fractions_do_not_match_components)
with pytest.raises(DatasetError):
check_dataset(dataset_multi_malformed_zpfs_components_do_not_match_fractions)
def test_non_equilibrium_thermo_data_with_species_passes_checker():
"""Non-equilibrium thermochemical data that use species in the configurations should pass the dataset checker.
"""
check_dataset(LI_SN_LIQUID_DATA)
def test_check_datasets_raises_if_configs_occupancies_not_aligned(datasets_db):
"""Checking datasets that don't have the same number/shape of configurations/occupancies should raise."""
with pytest.raises(DatasetError):
check_dataset(dataset_mismatched_configs_occupancies)
def test_check_datasets_raises_with_unsorted_interactions():
"""Passed datasets that have sublattice interactions not in sorted order should raise."""
with pytest.raises(DatasetError):
check_dataset(dataset_single_unsorted_interaction)
def test_check_datasets_raises_with_zpf_fractions_greater_than_one():
"""Passed datasets that have mole fractions greater than one should raise."""
with pytest.raises(DatasetError):
check_dataset(dataset_multi_mole_fractions_as_percents)
def test_check_datasets_works_on_activity_data():
"""Passed activity datasets should work correctly."""
check_dataset(CU_MG_EXP_ACTIVITY)
def test_check_datasets_raises_with_malformed_sublattice_configurations():
"""Passed datasets that have malformed ZPF values should raise."""
with pytest.raises(DatasetError):
check_dataset(dataset_single_malformed_site_occupancies)
with pytest.raises(DatasetError):
check_dataset(dataset_single_malformed_site_ratios)
def test_check_datasets_raises_with_incorrect_zpf_phases():
"""Passed datasets that have incorrect phases entered than used should raise."""
with pytest.raises(DatasetError):
check_dataset(dataset_multi_incorrect_phases)
def test_check_datasets_raises_on_misaligned_data():
"""Passed datasets that have misaligned data and conditions should raise DatasetError."""
with pytest.raises(DatasetError):
check_dataset(dataset_single_misaligned)
with pytest.raises(DatasetError):
check_dataset(dataset_multi_misaligned)
def test_check_datasets_run_on_good_data():
"""Passed valid datasets that should raise DatasetError."""
check_dataset(dataset_single_valid)
check_dataset(dataset_multi_valid)
check_dataset(dataset_multi_valid_ternary)
